Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking study

The adsorption of penicillamine (PCA) on pure B12N12 and B12CaN12 nanocages in aqueous chloroform solvents has been evaluated using density functional theory (DFT) calculations. interaction PCA is chemisorption through its four nucleophilic sites: amine, carbonyl, hydroxyl thiol. most stable configuration was achieved when zwitterionic adsorbs via carbonyl group water with value ?1.723 eV, contrast, neutral amine ?1.68 eV. Intercalated calcium ion within nanocage (B12CaN12) shown to attract onto surface, resulting higher solubility energy after their complexation chloroform. multiple molecules from groups were also where two three can be chemisorbed boron atoms the surfaces per reduces slightly increasing amount drugs due curvature effects. Molecular docking study indicates that NH2 best binding affinity inhibition potential tumor necrosis factor-alpha (TNF-?) Interleukin-1 (IL-1) receptors as compared other systems. ADMET analysis displayed chosen compounds pass Lipinski Rule have appropriate pharmacokinetic features suitable models for developing anti-inflammatory agents.